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Q93

Summary
Name:(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
Formula:C19 H23 F N2 O3
Formal charge:0
Formula weight:346.396 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
OpenEye OEToolkits2.0.7(1~{R},2~{R},3~{S},4~{S})-3-[4-(4-fluorophenyl)piperazin-1-yl]carbonylbicyclo[2.2.1]heptane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
InChIInChI1.03InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1
InChIKeyInChI1.03IGLAQRKZPMAAST-UWWPHRKUSA-N
SMILES_CANONICALCACTVS3.385OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3CCN(CC3)c4ccc(F)cc4
SMILESCACTVS3.385OC(=O)[CH]1[CH]2CC[CH](C2)[CH]1C(=O)N3CCN(CC3)c4ccc(F)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1N2CCN(CC2)C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1N2CCN(CC2)C(=O)C3C4CCC(C4)C3C(=O)O)F

227344

PDB entries from 2024-11-13

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